NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
580573 |
2mdi   |
19487 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mdi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_Stereo_assign_list.Swap_count 16
_Stereo_assign_list.Swap_percentage 27.6
_Stereo_assign_list.Deassign_count 9
_Stereo_assign_list.Deassign_percentage 15.5
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 12.037
_Stereo_assign_list.Total_e_high_states 60.149
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 2 SER QB 56 no 80.0 4.8 0.024 0.492 0.468 2 1 no 0.650 0 2
1 3 ASP QB 58 no 40.0 59.6 0.026 0.044 0.018 1 0 no 0.469 0 0
1 4 LEU QB 33 no 86.7 98.1 1.840 1.876 0.036 5 1 no 0.556 0 1
1 7 PRO QB 13 no 93.3 35.9 0.100 0.280 0.180 9 1 no 0.096 0 0
1 7 PRO QG 34 yes 100.0 100.0 2.182 2.182 0.000 5 2 no 0.050 0 0
1 8 SER QB 42 no 26.7 10.6 0.008 0.074 0.066 4 0 no 0.572 0 3
1 15 ILE QG 41 yes 100.0 99.7 0.438 0.440 0.001 4 0 no 0.088 0 0
1 16 VAL QG 30 no 100.0 100.0 3.977 3.977 0.000 5 0 no 0.048 0 0
1 17 LEU QB 7 yes 93.3 60.4 1.830 3.028 1.198 11 5 yes 1.590 8 11
1 17 LEU QD 48 no 73.3 45.3 0.043 0.095 0.052 4 3 no 0.397 0 0
1 19 PRO QB 18 yes 100.0 56.3 0.290 0.515 0.225 8 4 no 0.405 0 0
1 19 PRO QD 10 no 100.0 58.8 0.169 0.288 0.118 10 6 no 0.405 0 0
1 19 PRO QG 37 yes 100.0 96.2 0.494 0.513 0.020 5 4 no 0.156 0 0
1 20 ASN QB 4 no 73.3 16.6 0.005 0.032 0.026 12 6 no 0.409 0 0
1 20 ASN QD 6 no 100.0 83.2 0.180 0.217 0.036 11 5 no 0.573 0 1
1 21 TRP QB 29 no 93.3 90.0 0.381 0.424 0.043 5 0 no 0.794 0 1
1 22 LYS QB 2 yes 100.0 90.8 0.534 0.588 0.054 12 5 no 0.266 0 0
1 22 LYS QD 17 yes 80.0 48.1 0.283 0.588 0.305 8 4 no 0.785 0 9
1 22 LYS QE 20 no 80.0 47.0 0.876 1.864 0.988 8 5 yes 1.819 4 10
1 22 LYS QG 19 no 100.0 99.8 1.439 1.442 0.003 8 5 no 0.152 0 0
1 25 ARG QB 9 no 60.0 36.6 0.342 0.934 0.592 10 2 no 0.907 0 11
1 25 ARG QD 47 no 80.0 44.0 0.159 0.362 0.203 4 3 no 0.949 0 5
1 25 ARG QG 32 no 66.7 83.8 0.520 0.620 0.100 5 1 yes 1.207 4 10
1 26 ASP QB 27 yes 100.0 98.4 1.197 1.217 0.020 6 3 no 0.242 0 0
1 27 PRO QB 35 no 80.0 39.7 0.047 0.118 0.071 5 3 no 0.240 0 0
1 27 PRO QD 3 no 100.0 63.3 1.834 2.894 1.061 12 6 no 0.242 0 0
1 27 PRO QG 36 no 100.0 98.3 3.538 3.601 0.063 5 4 no 0.225 0 0
1 28 GLU QB 50 yes 100.0 99.9 1.159 1.159 0.001 3 0 no 0.051 0 0
1 28 GLU QG 55 yes 86.7 88.1 0.874 0.992 0.118 2 0 no 0.879 0 2
1 29 GLY QA 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 ILE QG 16 no 86.7 78.4 0.148 0.188 0.041 8 0 no 0.221 0 0
1 32 TYR QB 40 no 100.0 100.0 0.058 0.058 0.000 4 0 no 0.541 0 1
1 33 TYR QB 21 no 33.3 57.8 0.438 0.757 0.320 7 0 yes 0.737 0 10
1 34 TYR QB 52 no 26.7 87.4 0.632 0.723 0.091 3 1 no 0.502 0 1
1 35 HIS QB 12 no 66.7 88.0 0.475 0.540 0.065 9 1 no 0.488 0 0
1 36 VAL QG 23 no 100.0 99.6 9.692 9.731 0.039 7 3 no 0.556 0 1
1 37 ILE QG 22 yes 100.0 96.3 1.358 1.411 0.052 7 1 no 0.243 0 0
1 39 ARG QB 28 no 80.0 53.9 0.780 1.447 0.667 6 4 yes 1.133 4 5
1 39 ARG QD 46 yes 93.3 75.6 1.386 1.833 0.447 4 2 no 0.922 0 1
1 39 ARG QG 53 yes 80.0 69.4 0.385 0.556 0.170 3 2 no 0.941 0 3
1 40 GLN QB 15 yes 100.0 95.5 2.305 2.414 0.110 9 4 no 0.253 0 0
1 40 GLN QE 25 no 100.0 92.7 0.727 0.784 0.057 7 6 no 0.249 0 0
1 40 GLN QG 1 yes 100.0 68.6 0.914 1.332 0.418 14 7 no 0.253 0 0
1 42 GLN QB 45 no 40.0 10.5 0.024 0.229 0.205 4 2 no 0.691 0 5
1 42 GLN QE 38 no 100.0 88.3 0.197 0.223 0.026 5 5 no 0.354 0 0
1 42 GLN QG 24 no 60.0 35.1 0.030 0.085 0.055 7 5 no 0.380 0 0
1 43 TRP QB 26 no 60.0 52.0 0.316 0.608 0.292 6 0 yes 1.172 1 6
1 44 ASP QB 39 no 100.0 76.0 0.013 0.017 0.004 4 0 no 0.498 0 0
1 46 PRO QB 5 no 13.3 53.9 0.001 0.002 0.001 12 8 no 0.068 0 0
1 46 PRO QD 11 no 80.0 96.9 0.012 0.012 0.000 10 8 no 0.058 0 0
1 46 PRO QG 8 no 86.7 66.4 0.062 0.094 0.032 11 8 no 0.351 0 0
1 48 TRP QB 14 no 60.0 49.9 1.101 2.209 1.107 9 2 yes 1.358 9 11
1 49 GLU QB 31 no 66.7 51.3 0.207 0.404 0.197 5 1 no 0.633 0 7
1 49 GLU QG 44 no 66.7 39.6 0.686 1.734 1.048 4 1 yes 1.325 12 30
1 51 PRO QB 51 yes 100.0 100.0 0.391 0.391 0.000 3 1 no 0.000 0 0
1 51 PRO QD 43 no 100.0 62.6 0.658 1.051 0.393 4 1 no 0.065 0 0
1 52 GLY QA 49 no 100.0 84.2 0.117 0.139 0.022 3 0 no 0.188 0 0
1 54 ASP QB 57 no 60.0 64.5 0.208 0.323 0.114 1 0 yes 0.869 0 9
stop_
save_
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